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Article

New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations

1
Graduate School of Human Informatics, Nagoya University, Chikusa-ku Nagoya 464-8601 Japan
2
The Graduate University for Advanced Sciences, Myodaiji, Okazaki 444-8585 Japan
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Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2002, 3(5), 459-474; https://0-doi-org.brum.beds.ac.uk/10.3390/i3050459
Received: 18 September 2001 / Accepted: 14 December 2001 / Published: 31 May 2002
(This article belongs to the Special Issue Recent Advances in Coupled Cluster Theory)
We recently developed an explicitly correlated method using the transcorrelated Hamiltonian, which is preliminarily parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances. The extra part of the effective Hamiltonian features short-ranged, size-consistent, and state-universal. The localized and frozen nature of the correlation factor makes the enormous three-body interaction less important and enables us to bypass the complex nonlinear optimization. We review the basic strategy of the method mainly focusing on the applications to single-reference many electron theories using modified Møller-Plesset partitioning and biorthogonal orbitals. Benchmark calculations are performed for 10-electron systems with a series of basis sets. View Full-Text
Keywords: Coulomb hole; correlation factor; transcorrelated Hamiltonian; resolution of identity; spherically symmetric geminal Coulomb hole; correlation factor; transcorrelated Hamiltonian; resolution of identity; spherically symmetric geminal
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MDPI and ACS Style

Ten-no, S.; Hino, O. New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations. Int. J. Mol. Sci. 2002, 3, 459-474. https://0-doi-org.brum.beds.ac.uk/10.3390/i3050459

AMA Style

Ten-no S, Hino O. New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations. International Journal of Molecular Sciences. 2002; 3(5):459-474. https://0-doi-org.brum.beds.ac.uk/10.3390/i3050459

Chicago/Turabian Style

Ten-no, Seiichiro, and Osamu Hino. 2002. "New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations" International Journal of Molecular Sciences 3, no. 5: 459-474. https://0-doi-org.brum.beds.ac.uk/10.3390/i3050459

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